REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1id3_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE VRAVLKSFLE SVIRDSVTYT DATA SEQUENCE EHAKRKTVTS LDVVYALKRQ GRTLYGFGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.304 176.300 0.007 0.000 2.045 24 D CA 0.000 54.004 54.000 0.007 0.000 0.868 24 D CB 0.000 40.805 40.800 0.008 0.000 0.688 25 N N 0.599 119.304 118.700 0.009 0.000 2.250 25 N HA -0.069 4.671 4.740 0.000 0.000 0.181 25 N C 1.911 177.428 175.510 0.012 0.000 1.017 25 N CA 0.263 53.319 53.050 0.009 0.000 0.866 25 N CB 0.359 38.851 38.487 0.009 0.000 0.985 25 N HN 0.352 nan 8.380 nan 0.000 0.429 26 I N 1.342 121.921 120.570 0.014 0.000 2.567 26 I HA -0.195 3.975 4.170 0.000 0.000 0.257 26 I C 1.741 177.869 176.117 0.019 0.000 1.184 26 I CA 1.378 62.689 61.300 0.018 0.000 1.451 26 I CB -0.125 37.887 38.000 0.021 0.000 1.089 26 I HN 0.111 nan 8.210 nan 0.000 0.441 27 Q N 0.413 120.222 119.800 0.015 0.000 2.378 27 Q HA 0.067 4.407 4.340 0.000 0.000 0.205 27 Q C 2.156 178.163 176.000 0.010 0.000 0.954 27 Q CA 1.050 56.861 55.803 0.014 0.000 0.901 27 Q CB -0.451 28.292 28.738 0.009 0.000 0.981 27 Q HN 0.648 nan 8.270 nan 0.000 0.483 28 G N 0.693 109.499 108.800 0.010 0.000 2.470 28 G HA2 -0.140 3.820 3.960 0.000 0.000 0.220 28 G HA3 -0.140 3.820 3.960 0.000 0.000 0.220 28 G C 0.862 175.768 174.900 0.010 0.000 1.121 28 G CA -0.023 45.081 45.100 0.007 0.000 0.766 28 G HN 0.216 nan 8.290 nan 0.000 0.553 29 I N 3.874 124.453 120.570 0.016 0.000 2.352 29 I HA 0.052 4.222 4.170 0.000 0.000 0.303 29 I C 1.056 177.189 176.117 0.027 0.000 1.194 29 I CA -0.305 61.007 61.300 0.021 0.000 1.518 29 I CB -1.740 36.274 38.000 0.024 0.000 1.489 29 I HN 0.017 nan 8.210 nan 0.000 0.702 30 T N 1.864 116.427 114.554 0.016 0.000 2.898 30 T HA -0.122 4.228 4.350 0.000 0.000 0.331 30 T C 1.360 176.070 174.700 0.017 0.000 1.085 30 T CA -0.240 61.862 62.100 0.005 0.000 1.129 30 T CB 1.268 70.134 68.868 -0.003 0.000 1.054 30 T HN 0.554 nan 8.240 nan 0.000 0.540 31 K N 1.624 122.000 120.400 -0.039 0.000 2.147 31 K HA -0.071 4.249 4.320 0.000 0.000 0.205 31 K C -0.893 175.712 176.600 0.008 0.000 1.049 31 K CA 1.033 57.260 56.287 -0.101 0.000 0.936 31 K CB -0.905 31.375 32.500 -0.366 0.000 0.722 31 K HN 0.481 nan 8.250 nan 0.000 0.446 32 P HA -0.086 nan 4.420 nan 0.000 0.214 32 P C 0.989 178.321 177.300 0.053 0.000 1.162 32 P CA 1.642 64.758 63.100 0.027 0.000 0.874 32 P CB -0.016 31.686 31.700 0.003 0.000 0.784 33 A N 0.133 122.978 122.820 0.041 0.000 1.873 33 A HA -0.230 4.090 4.320 0.000 0.000 0.218 33 A C 2.153 179.768 177.584 0.052 0.000 1.193 33 A CA 1.871 53.930 52.037 0.036 0.000 0.629 33 A CB -1.779 17.237 19.000 0.026 0.000 0.826 33 A HN 0.034 nan 8.150 nan 0.000 0.447 34 I N -0.382 120.243 120.570 0.091 0.000 2.151 34 I HA -0.268 3.902 4.170 0.000 0.000 0.243 34 I C 2.570 178.737 176.117 0.084 0.000 1.080 34 I CA 2.111 63.466 61.300 0.092 0.000 1.339 34 I CB -1.377 36.735 38.000 0.186 0.000 1.039 34 I HN 0.491 nan 8.210 nan 0.000 0.409 35 R N 1.016 121.613 120.500 0.161 0.000 2.094 35 R HA -0.187 4.153 4.340 0.000 0.000 0.239 35 R C 2.555 178.888 176.300 0.055 0.000 1.137 35 R CA 1.592 57.770 56.100 0.130 0.000 0.943 35 R CB -0.105 30.287 30.300 0.153 0.000 0.850 35 R HN 0.301 nan 8.270 nan 0.000 0.433 36 R N 0.359 120.885 120.500 0.044 0.000 2.103 36 R HA -0.174 4.166 4.340 0.000 0.000 0.234 36 R C 2.516 178.821 176.300 0.008 0.000 1.132 36 R CA 2.088 58.201 56.100 0.022 0.000 0.925 36 R CB -0.873 29.438 30.300 0.018 0.000 0.842 36 R HN 0.262 nan 8.270 nan 0.000 0.430 37 L N 0.547 121.771 121.223 0.002 0.000 2.010 37 L HA -0.281 4.059 4.340 0.000 0.000 0.219 37 L C 2.717 179.575 176.870 -0.020 0.000 1.077 37 L CA 1.689 56.520 54.840 -0.015 0.000 0.773 37 L CB -0.798 41.245 42.059 -0.027 0.000 0.892 37 L HN 0.332 nan 8.230 nan 0.000 0.436 38 A N -0.810 121.998 122.820 -0.020 0.000 2.131 38 A HA -0.165 4.155 4.320 0.000 0.000 0.220 38 A C 2.338 179.912 177.584 -0.018 0.000 1.158 38 A CA 1.262 53.281 52.037 -0.030 0.000 0.665 38 A CB -0.342 18.631 19.000 -0.046 0.000 0.795 38 A HN 0.279 nan 8.150 nan 0.000 0.460 39 R N -0.537 119.959 120.500 -0.006 0.000 2.052 39 R HA -0.017 4.323 4.340 0.000 0.000 0.226 39 R C 2.282 178.578 176.300 -0.006 0.000 1.145 39 R CA 1.440 57.539 56.100 -0.002 0.000 0.952 39 R CB -0.956 29.348 30.300 0.005 0.000 0.847 39 R HN 0.662 nan 8.270 nan 0.000 0.431 40 R N 0.404 120.900 120.500 -0.006 0.000 2.117 40 R HA -0.121 4.219 4.340 0.000 0.000 0.243 40 R C 2.012 178.305 176.300 -0.012 0.000 1.143 40 R CA 1.894 57.989 56.100 -0.008 0.000 0.968 40 R CB -0.653 29.642 30.300 -0.009 0.000 0.863 40 R HN 0.340 nan 8.270 nan 0.000 0.444 41 G N -1.492 107.297 108.800 -0.017 0.000 2.559 41 G HA2 0.022 3.982 3.960 0.000 0.000 0.216 41 G HA3 0.022 3.982 3.960 0.000 0.000 0.216 41 G C 0.973 175.862 174.900 -0.018 0.000 1.126 41 G CA 0.644 45.731 45.100 -0.022 0.000 0.778 41 G HN 0.627 nan 8.290 nan 0.000 0.543 42 G N -1.584 107.208 108.800 -0.014 0.000 2.176 42 G HA2 -0.239 3.722 3.960 0.000 0.000 0.232 42 G HA3 -0.239 3.722 3.960 0.000 0.000 0.232 42 G C 0.315 175.208 174.900 -0.012 0.000 0.986 42 G CA 0.061 45.154 45.100 -0.011 0.000 0.643 42 G HN 0.662 nan 8.290 nan 0.000 0.522 43 V N 1.111 121.015 119.914 -0.017 0.000 2.655 43 V HA 0.343 4.463 4.120 0.000 0.000 0.300 43 V C 1.578 177.666 176.094 -0.010 0.000 1.044 43 V CA 1.410 63.699 62.300 -0.019 0.000 1.095 43 V CB 1.612 33.417 31.823 -0.031 0.000 0.952 43 V HN 0.449 nan 8.190 nan 0.000 0.485 44 K N 3.619 124.014 120.400 -0.008 0.000 2.240 44 K HA 0.225 4.545 4.320 0.000 0.000 0.202 44 K C 0.985 177.588 176.600 0.004 0.000 1.053 44 K CA -0.008 56.279 56.287 -0.001 0.000 0.973 44 K CB 0.413 32.913 32.500 -0.001 0.000 0.924 44 K HN 0.558 nan 8.250 nan 0.000 0.477 45 R N 1.319 121.819 120.500 -0.001 0.000 2.439 45 R HA 0.382 4.722 4.340 0.000 0.000 0.310 45 R C -1.407 174.889 176.300 -0.006 0.000 0.955 45 R CA -0.342 55.761 56.100 0.006 0.000 0.853 45 R CB 1.059 31.363 30.300 0.006 0.000 1.171 45 R HN 0.085 nan 8.270 nan 0.000 0.449 46 I N 3.575 124.148 120.570 0.005 0.000 2.328 46 I HA 0.190 4.360 4.170 0.000 0.000 0.287 46 I C 0.463 176.578 176.117 -0.003 0.000 1.012 46 I CA -0.597 60.680 61.300 -0.038 0.000 1.195 46 I CB 1.703 39.659 38.000 -0.073 0.000 1.350 46 I HN 0.614 nan 8.210 nan 0.000 0.464 47 S N 4.356 120.036 115.700 -0.033 0.000 2.573 47 S HA 0.105 4.575 4.470 0.000 0.000 0.277 47 S C 1.561 176.189 174.600 0.047 0.000 1.346 47 S CA 0.236 58.440 58.200 0.007 0.000 1.034 47 S CB 1.304 64.495 63.200 -0.014 0.000 0.879 47 S HN 0.832 nan 8.310 nan 0.000 0.528 48 G N 2.448 111.317 108.800 0.116 0.000 2.450 48 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 48 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 48 G C 1.265 176.288 174.900 0.206 0.000 1.130 48 G CA 1.027 46.255 45.100 0.213 0.000 0.760 48 G HN 0.723 nan 8.290 nan 0.000 0.557 49 L N 0.454 121.723 121.223 0.077 0.000 2.156 49 L HA -0.009 4.331 4.340 0.000 0.000 0.208 49 L C 2.665 179.530 176.870 -0.008 0.000 1.095 49 L CA 0.021 54.889 54.840 0.047 0.000 0.770 49 L CB -0.460 41.609 42.059 0.016 0.000 0.914 49 L HN 0.049 nan 8.230 nan 0.000 0.439 50 I N -0.107 120.386 120.570 -0.127 0.000 2.181 50 I HA -0.365 3.805 4.170 0.000 0.000 0.247 50 I C 2.586 178.534 176.117 -0.281 0.000 1.081 50 I CA 1.990 63.135 61.300 -0.258 0.000 1.340 50 I CB -1.332 36.411 38.000 -0.429 0.000 1.036 50 I HN 0.218 nan 8.210 nan 0.000 0.417 51 Y N 1.070 121.367 120.300 -0.005 0.000 2.070 51 Y HA -0.208 4.342 4.550 0.000 0.000 0.280 51 Y C 2.699 178.597 175.900 -0.004 0.000 1.148 51 Y CA 1.480 59.577 58.100 -0.005 0.000 1.125 51 Y CB -0.764 37.693 38.460 -0.004 0.000 0.975 51 Y HN 0.144 nan 8.280 nan 0.000 0.492 52 E N 0.124 120.410 120.200 0.144 0.000 2.204 52 E HA -0.191 4.159 4.350 0.000 0.000 0.195 52 E C 2.053 178.676 176.600 0.038 0.000 0.990 52 E CA 1.024 57.471 56.400 0.079 0.000 0.821 52 E CB -0.105 29.634 29.700 0.064 0.000 0.750 52 E HN 0.438 nan 8.360 nan 0.000 0.477 53 E N 0.519 120.728 120.200 0.014 0.000 2.017 53 E HA -0.120 4.230 4.350 0.000 0.000 0.193 53 E C 2.131 178.724 176.600 -0.011 0.000 0.997 53 E CA 1.055 57.451 56.400 -0.007 0.000 0.804 53 E CB -0.317 29.366 29.700 -0.030 0.000 0.757 53 E HN -0.007 nan 8.360 nan 0.000 0.448 54 V N 1.312 121.206 119.914 -0.032 0.000 2.324 54 V HA -0.321 3.799 4.120 0.000 0.000 0.250 54 V C 2.468 178.559 176.094 -0.004 0.000 1.060 54 V CA 2.341 64.621 62.300 -0.033 0.000 1.042 54 V CB -0.566 31.225 31.823 -0.053 0.000 0.650 54 V HN 0.267 nan 8.190 nan 0.000 0.450 55 R N -0.107 120.404 120.500 0.018 0.000 2.091 55 R HA -0.154 4.186 4.340 0.000 0.000 0.238 55 R C 2.483 178.797 176.300 0.024 0.000 1.136 55 R CA 1.490 57.605 56.100 0.026 0.000 0.959 55 R CB -0.691 29.632 30.300 0.038 0.000 0.856 55 R HN 0.561 nan 8.270 nan 0.000 0.437 56 A N 0.957 123.790 122.820 0.022 0.000 1.859 56 A HA -0.182 4.138 4.320 0.000 0.000 0.217 56 A C 2.398 180.001 177.584 0.033 0.000 1.198 56 A CA 1.818 53.870 52.037 0.025 0.000 0.629 56 A CB -0.984 18.028 19.000 0.019 0.000 0.830 56 A HN 0.129 nan 8.150 nan 0.000 0.446 57 V N -0.054 119.876 119.914 0.026 0.000 2.220 57 V HA -0.317 3.803 4.120 0.000 0.000 0.250 57 V C 2.534 178.667 176.094 0.066 0.000 1.056 57 V CA 2.460 64.784 62.300 0.040 0.000 1.016 57 V CB -0.917 30.913 31.823 0.011 0.000 0.639 57 V HN 0.688 nan 8.190 nan 0.000 0.446 58 L N 0.297 121.536 121.223 0.027 0.000 2.010 58 L HA -0.282 4.058 4.340 0.000 0.000 0.219 58 L C 2.386 179.314 176.870 0.096 0.000 1.077 58 L CA 2.689 57.545 54.840 0.028 0.000 0.773 58 L CB -0.983 41.073 42.059 -0.005 0.000 0.892 58 L HN 0.315 nan 8.230 nan 0.000 0.436 59 K N -1.032 119.410 120.400 0.071 0.000 1.985 59 K HA -0.204 4.116 4.320 0.000 0.000 0.210 59 K C 2.345 179.000 176.600 0.093 0.000 1.047 59 K CA 1.668 57.998 56.287 0.072 0.000 0.932 59 K CB -0.484 32.044 32.500 0.046 0.000 0.716 59 K HN 0.478 nan 8.250 nan 0.000 0.439 60 S N -0.123 115.628 115.700 0.085 0.000 2.407 60 S HA -0.209 4.261 4.470 0.000 0.000 0.235 60 S C 1.636 176.301 174.600 0.109 0.000 1.036 60 S CA 1.391 59.637 58.200 0.077 0.000 1.013 60 S CB -0.386 62.854 63.200 0.066 0.000 0.820 60 S HN 0.420 nan 8.310 nan 0.000 0.476 61 F N 1.481 121.429 119.950 -0.003 0.000 2.037 61 F HA 0.086 4.613 4.527 0.000 0.000 0.291 61 F C 1.929 177.727 175.800 -0.003 0.000 1.137 61 F CA 1.498 59.496 58.000 -0.003 0.000 1.178 61 F CB -0.578 38.420 39.000 -0.004 0.000 0.995 61 F HN 0.129 nan 8.300 nan 0.000 0.472 62 L N 0.507 121.945 121.223 0.357 0.000 2.085 62 L HA -0.338 4.002 4.340 0.000 0.000 0.218 62 L C 2.330 179.224 176.870 0.040 0.000 1.080 62 L CA 2.048 57.001 54.840 0.189 0.000 0.776 62 L CB -0.947 41.199 42.059 0.145 0.000 0.891 62 L HN 0.330 nan 8.230 nan 0.000 0.437 63 E N -0.476 119.740 120.200 0.027 0.000 2.017 63 E HA -0.196 4.154 4.350 0.000 0.000 0.193 63 E C 2.309 178.878 176.600 -0.052 0.000 0.997 63 E CA 1.592 57.987 56.400 -0.008 0.000 0.804 63 E CB -0.167 29.534 29.700 0.001 0.000 0.757 63 E HN 0.364 nan 8.360 nan 0.000 0.448 64 S N 0.522 116.169 115.700 -0.088 0.000 2.374 64 S HA -0.173 4.297 4.470 0.000 0.000 0.227 64 S C 2.228 176.733 174.600 -0.158 0.000 1.037 64 S CA 1.351 59.473 58.200 -0.130 0.000 1.024 64 S CB -0.282 62.813 63.200 -0.174 0.000 0.861 64 S HN 0.071 nan 8.310 nan 0.000 0.456 65 V N 2.129 121.912 119.914 -0.218 0.000 2.244 65 V HA -0.151 3.969 4.120 0.000 0.000 0.244 65 V C 2.081 178.135 176.094 -0.068 0.000 1.042 65 V CA 1.666 63.862 62.300 -0.173 0.000 1.006 65 V CB -0.869 30.835 31.823 -0.197 0.000 0.641 65 V HN 0.443 nan 8.190 nan 0.000 0.446 66 I N 0.068 120.613 120.570 -0.041 0.000 2.208 66 I HA -0.274 3.896 4.170 0.000 0.000 0.245 66 I C 2.744 178.848 176.117 -0.023 0.000 1.097 66 I CA 1.997 63.287 61.300 -0.015 0.000 1.363 66 I CB -0.607 37.390 38.000 -0.004 0.000 1.051 66 I HN 0.240 nan 8.210 nan 0.000 0.413 67 R N 1.344 121.821 120.500 -0.038 0.000 2.115 67 R HA -0.264 4.076 4.340 0.000 0.000 0.239 67 R C 1.956 178.217 176.300 -0.066 0.000 1.133 67 R CA 2.623 58.695 56.100 -0.047 0.000 0.935 67 R CB -0.384 29.884 30.300 -0.054 0.000 0.853 67 R HN 0.252 nan 8.270 nan 0.000 0.433 68 D N -0.043 120.311 120.400 -0.077 0.000 2.106 68 D HA -0.187 4.453 4.640 0.000 0.000 0.191 68 D C 2.081 178.341 176.300 -0.067 0.000 0.997 68 D CA 2.007 55.940 54.000 -0.112 0.000 0.834 68 D CB -0.318 40.448 40.800 -0.057 0.000 0.956 68 D HN 0.421 nan 8.370 nan 0.000 0.448 69 S N -0.005 115.719 115.700 0.040 0.000 2.378 69 S HA -0.214 4.256 4.470 0.000 0.000 0.221 69 S C 2.278 176.937 174.600 0.098 0.000 1.037 69 S CA 1.963 60.238 58.200 0.126 0.000 1.069 69 S CB -1.020 62.217 63.200 0.062 0.000 1.006 69 S HN 0.122 nan 8.310 nan 0.000 0.423 70 V N 2.556 122.490 119.914 0.034 0.000 2.380 70 V HA -0.216 3.904 4.120 0.000 0.000 0.251 70 V C 2.915 179.020 176.094 0.018 0.000 1.063 70 V CA 2.387 64.704 62.300 0.028 0.000 1.055 70 V CB -1.828 29.999 31.823 0.007 0.000 0.657 70 V HN 0.683 nan 8.190 nan 0.000 0.455 71 T N -1.116 113.409 114.554 -0.049 0.000 2.737 71 T HA -0.257 4.093 4.350 0.000 0.000 0.269 71 T C 1.690 176.357 174.700 -0.054 0.000 1.040 71 T CA 2.048 64.091 62.100 -0.096 0.000 1.142 71 T CB -0.426 68.308 68.868 -0.222 0.000 0.861 71 T HN 0.564 nan 8.240 nan 0.000 0.456 72 Y N 1.412 121.747 120.300 0.058 0.000 2.224 72 Y HA -0.164 4.386 4.550 0.000 0.000 0.289 72 Y C 3.012 178.972 175.900 0.101 0.000 1.146 72 Y CA 1.000 59.156 58.100 0.093 0.000 1.182 72 Y CB -0.582 37.936 38.460 0.097 0.000 0.983 72 Y HN 0.197 nan 8.280 nan 0.000 0.524 73 T N -0.166 114.509 114.554 0.202 0.000 2.652 73 T HA -0.205 4.145 4.350 0.000 0.000 0.267 73 T C 1.518 176.279 174.700 0.101 0.000 1.039 73 T CA 1.753 63.928 62.100 0.124 0.000 1.153 73 T CB -0.308 68.604 68.868 0.073 0.000 0.863 73 T HN 0.432 nan 8.240 nan 0.000 0.428 74 E N -0.050 120.201 120.200 0.085 0.000 2.153 74 E HA -0.173 4.177 4.350 0.000 0.000 0.194 74 E C 2.117 178.762 176.600 0.075 0.000 0.988 74 E CA 0.983 57.419 56.400 0.060 0.000 0.811 74 E CB -0.188 29.537 29.700 0.042 0.000 0.746 74 E HN 0.581 nan 8.360 nan 0.000 0.466 75 H N 0.673 119.773 119.070 0.049 0.000 2.357 75 H HA 0.061 4.617 4.556 -0.000 0.000 0.301 75 H C 1.583 176.951 175.328 0.067 0.000 1.082 75 H CA 1.457 57.541 56.048 0.059 0.000 1.342 75 H CB 0.031 29.846 29.762 0.088 0.000 1.389 75 H HN 0.109 nan 8.280 nan 0.000 0.511 76 A N 0.570 123.473 122.820 0.138 0.000 2.265 76 A HA 0.048 4.368 4.320 0.000 0.000 0.213 76 A C 0.614 178.208 177.584 0.015 0.000 1.255 76 A CA 0.287 52.369 52.037 0.075 0.000 0.862 76 A CB -0.645 18.426 19.000 0.118 0.000 0.852 76 A HN 0.540 nan 8.150 nan 0.000 0.484 77 K N -0.460 119.931 120.400 -0.015 0.000 3.100 77 K HA -0.224 4.096 4.320 0.000 0.000 0.261 77 K C -0.006 176.595 176.600 0.001 0.000 0.920 77 K CA 0.960 57.235 56.287 -0.019 0.000 0.683 77 K CB -1.069 31.405 32.500 -0.044 0.000 1.349 77 K HN 0.683 nan 8.250 nan 0.000 0.473 78 R N -0.163 120.347 120.500 0.017 0.000 2.875 78 R HA 0.335 4.675 4.340 0.000 0.000 0.251 78 R C 0.933 177.242 176.300 0.015 0.000 1.123 78 R CA -0.844 55.266 56.100 0.016 0.000 1.064 78 R CB 0.731 31.044 30.300 0.023 0.000 1.205 78 R HN 0.017 nan 8.270 nan 0.000 0.503 79 K N -0.104 120.303 120.400 0.012 0.000 2.391 79 K HA 0.151 4.471 4.320 0.000 0.000 0.197 79 K C -0.077 176.529 176.600 0.010 0.000 1.087 79 K CA 0.422 56.715 56.287 0.010 0.000 1.012 79 K CB 1.027 33.531 32.500 0.006 0.000 0.925 79 K HN 0.443 nan 8.250 nan 0.000 0.547 80 T N 1.345 115.905 114.554 0.010 0.000 2.907 80 T HA 0.277 4.627 4.350 0.000 0.000 0.284 80 T C -0.201 174.505 174.700 0.010 0.000 1.004 80 T CA -0.576 61.529 62.100 0.008 0.000 1.063 80 T CB 2.468 71.339 68.868 0.005 0.000 0.992 80 T HN -0.264 nan 8.240 nan 0.000 0.483 81 V N 4.093 124.010 119.914 0.005 0.000 2.320 81 V HA 0.266 4.386 4.120 0.000 0.000 0.265 81 V C 1.164 177.250 176.094 -0.014 0.000 1.048 81 V CA -0.779 61.523 62.300 0.003 0.000 0.865 81 V CB 0.292 32.116 31.823 0.002 0.000 1.043 81 V HN 1.164 nan 8.190 nan 0.000 0.474 82 T N 1.893 116.434 114.554 -0.022 0.000 2.802 82 T HA 0.075 4.425 4.350 0.000 0.000 0.305 82 T C 1.537 176.193 174.700 -0.074 0.000 1.053 82 T CA 0.184 62.258 62.100 -0.043 0.000 1.058 82 T CB 1.081 69.914 68.868 -0.057 0.000 0.988 82 T HN 0.719 nan 8.240 nan 0.000 0.539 83 S N 1.504 117.160 115.700 -0.073 0.000 2.383 83 S HA -0.046 4.424 4.470 0.000 0.000 0.227 83 S C 1.989 176.498 174.600 -0.152 0.000 1.026 83 S CA 0.283 58.425 58.200 -0.097 0.000 0.981 83 S CB -0.656 62.531 63.200 -0.022 0.000 0.818 83 S HN 0.621 nan 8.310 nan 0.000 0.472 84 L N 1.511 122.613 121.223 -0.202 0.000 2.622 84 L HA -0.007 4.333 4.340 0.000 0.000 0.233 84 L C 1.515 178.000 176.870 -0.641 0.000 1.156 84 L CA 1.102 55.681 54.840 -0.436 0.000 0.866 84 L CB -0.714 41.064 42.059 -0.469 0.000 0.980 84 L HN 0.378 nan 8.230 nan 0.000 0.448 85 D N -0.697 119.512 120.400 -0.319 0.000 2.162 85 D HA -0.082 4.558 4.640 0.000 0.000 0.205 85 D C 2.233 178.486 176.300 -0.078 0.000 0.964 85 D CA 0.804 54.693 54.000 -0.184 0.000 0.847 85 D CB 0.412 41.201 40.800 -0.019 0.000 0.988 85 D HN 0.115 nan 8.370 nan 0.000 0.480 86 V N 1.028 120.888 119.914 -0.090 0.000 2.295 86 V HA -0.191 3.929 4.120 0.000 0.000 0.246 86 V C 2.724 178.799 176.094 -0.031 0.000 1.049 86 V CA 0.967 63.239 62.300 -0.046 0.000 1.024 86 V CB -0.549 31.214 31.823 -0.099 0.000 0.648 86 V HN 0.025 nan 8.190 nan 0.000 0.447 87 V N -0.826 119.029 119.914 -0.099 0.000 2.287 87 V HA -0.324 3.796 4.120 0.000 0.000 0.248 87 V C 2.177 178.327 176.094 0.095 0.000 1.053 87 V CA 2.327 64.609 62.300 -0.030 0.000 1.027 87 V CB -0.770 31.002 31.823 -0.086 0.000 0.646 87 V HN 0.574 nan 8.190 nan 0.000 0.447 88 Y N -0.324 119.931 120.300 -0.076 0.000 2.263 88 Y HA -0.126 4.424 4.550 0.000 0.000 0.292 88 Y C 2.563 178.489 175.900 0.045 0.000 1.130 88 Y CA 0.424 58.443 58.100 -0.136 0.000 1.179 88 Y CB -0.326 37.805 38.460 -0.549 0.000 0.998 88 Y HN 0.276 nan 8.280 nan 0.000 0.532 89 A N 0.914 123.915 122.820 0.302 0.000 1.851 89 A HA -0.214 4.106 4.320 0.000 0.000 0.216 89 A C 2.144 179.807 177.584 0.131 0.000 1.195 89 A CA 1.571 53.776 52.037 0.281 0.000 0.622 89 A CB -1.197 17.911 19.000 0.181 0.000 0.831 89 A HN 0.456 nan 8.150 nan 0.000 0.444 90 L N -0.733 120.541 121.223 0.084 0.000 2.129 90 L HA -0.250 4.090 4.340 0.000 0.000 0.212 90 L C 2.671 179.583 176.870 0.070 0.000 1.087 90 L CA 1.973 56.843 54.840 0.050 0.000 0.757 90 L CB -0.380 41.718 42.059 0.064 0.000 0.896 90 L HN 0.479 nan 8.230 nan 0.000 0.434 91 K N 0.685 121.151 120.400 0.111 0.000 2.062 91 K HA -0.168 4.152 4.320 0.000 0.000 0.205 91 K C 2.206 178.846 176.600 0.068 0.000 1.051 91 K CA 1.198 57.543 56.287 0.096 0.000 0.941 91 K CB 0.056 32.628 32.500 0.120 0.000 0.719 91 K HN 0.356 nan 8.250 nan 0.000 0.440 92 R N 0.057 120.608 120.500 0.085 0.000 2.280 92 R HA -0.040 4.300 4.340 0.000 0.000 0.207 92 R C 1.257 177.573 176.300 0.027 0.000 1.043 92 R CA 0.847 56.983 56.100 0.060 0.000 1.006 92 R CB -0.031 30.326 30.300 0.095 0.000 0.885 92 R HN 0.232 nan 8.270 nan 0.000 0.467 93 Q N 0.591 120.400 119.800 0.015 0.000 2.360 93 Q HA 0.121 4.461 4.340 0.000 0.000 0.202 93 Q C 0.483 176.480 176.000 -0.006 0.000 0.915 93 Q CA 0.566 56.357 55.803 -0.021 0.000 0.943 93 Q CB 1.010 29.705 28.738 -0.072 0.000 1.064 93 Q HN 0.678 nan 8.270 nan 0.000 0.511 94 G N 2.218 111.025 108.800 0.013 0.000 2.160 94 G HA2 -0.237 3.724 3.960 0.000 0.000 0.244 94 G HA3 -0.237 3.724 3.960 0.000 0.000 0.244 94 G C 0.345 175.258 174.900 0.022 0.000 1.022 94 G CA -0.083 45.026 45.100 0.016 0.000 0.741 94 G HN 0.173 nan 8.290 nan 0.000 0.508 95 R N 0.306 120.825 120.500 0.031 0.000 2.662 95 R HA 0.176 4.516 4.340 0.000 0.000 0.396 95 R C 0.675 177.001 176.300 0.044 0.000 1.096 95 R CA 0.151 56.282 56.100 0.050 0.000 1.081 95 R CB -0.187 30.162 30.300 0.082 0.000 1.382 95 R HN 0.342 nan 8.270 nan 0.000 0.580 96 T N 2.340 116.910 114.554 0.028 0.000 2.581 96 T HA -0.148 4.202 4.350 0.000 0.000 0.227 96 T C 0.062 174.755 174.700 -0.012 0.000 1.023 96 T CA 0.901 63.016 62.100 0.025 0.000 1.158 96 T CB 0.076 68.939 68.868 -0.009 0.000 1.013 96 T HN 0.109 nan 8.240 nan 0.000 0.462 97 L N 5.077 126.357 121.223 0.095 0.000 2.362 97 L HA 0.590 4.930 4.340 0.000 0.000 0.275 97 L C -1.565 175.529 176.870 0.372 0.000 0.998 97 L CA -0.790 54.138 54.840 0.146 0.000 0.820 97 L CB 1.305 43.476 42.059 0.188 0.000 1.270 97 L HN 0.470 nan 8.230 nan 0.000 0.415 98 Y N 3.836 124.209 120.300 0.121 0.000 2.352 98 Y HA 0.691 5.242 4.550 0.000 0.000 0.339 98 Y C 1.090 177.006 175.900 0.026 0.000 0.992 98 Y CA -1.149 56.995 58.100 0.072 0.000 1.100 98 Y CB 1.922 40.402 38.460 0.033 0.000 1.192 98 Y HN 0.739 nan 8.280 nan 0.000 0.458 99 G N 1.310 110.158 108.800 0.080 0.000 2.273 99 G HA2 -0.193 3.767 3.960 0.000 0.000 0.162 99 G HA3 -0.193 3.767 3.960 0.000 0.000 0.162 99 G C -0.203 174.300 174.900 -0.661 0.000 1.006 99 G CA -0.388 44.544 45.100 -0.281 0.000 0.704 99 G HN 0.455 nan 8.290 nan 0.000 0.487 100 F N 1.106 121.083 119.950 0.045 0.000 2.811 100 F HA 0.541 5.068 4.527 -0.000 0.000 0.342 100 F C 1.151 176.950 175.800 -0.002 0.000 1.203 100 F CA 0.318 58.328 58.000 0.017 0.000 1.173 100 F CB 1.271 40.279 39.000 0.013 0.000 1.094 100 F HN 0.893 nan 8.300 nan 0.000 0.510 101 G N -0.109 108.755 108.800 0.106 0.000 2.566 101 G HA2 0.408 4.369 3.960 0.000 0.000 0.599 101 G HA3 0.408 4.369 3.960 0.000 0.000 0.599 101 G C 0.038 174.983 174.900 0.075 0.000 1.292 101 G CA -0.298 44.840 45.100 0.063 0.000 0.922 101 G HN 1.223 nan 8.290 nan 0.000 0.514 102 G N 0.000 108.840 108.800 0.067 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.176 45.100 0.127 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925